中国物理B ›› 2016, Vol. 25 ›› Issue (3): 37302-037302.doi: 10.1088/1674-1056/25/3/037302

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Van der Waals heterostructure of phosphorene and hexagonal boron nitride: First-principles modeling

Peng Zhang(张鹏), Jing Wang(王静), Xiang-Mei Duan(段香梅)   

  1. Department of Physics, Faculty of Science, Ningbo University, Ningbo 315211, China
  • 收稿日期:2015-11-03 修回日期:2015-12-16 出版日期:2016-03-05 发布日期:2016-03-05
  • 通讯作者: Xiang-Mei Duan E-mail:duanxiangmei@nbu.edu.cn
  • 基金资助:
    Projected supported by the National Natural Science Foundation of China (Grant No. 11574167), the New Century 151 Talents Project of Zhejiang Province, China, and the K. C. Wong Magna Foundation in Ningbo University, China.

Van der Waals heterostructure of phosphorene and hexagonal boron nitride: First-principles modeling

Peng Zhang(张鹏), Jing Wang(王静), Xiang-Mei Duan(段香梅)   

  1. Department of Physics, Faculty of Science, Ningbo University, Ningbo 315211, China
  • Received:2015-11-03 Revised:2015-12-16 Online:2016-03-05 Published:2016-03-05
  • Contact: Xiang-Mei Duan E-mail:duanxiangmei@nbu.edu.cn
  • Supported by:
    Projected supported by the National Natural Science Foundation of China (Grant No. 11574167), the New Century 151 Talents Project of Zhejiang Province, China, and the K. C. Wong Magna Foundation in Ningbo University, China.

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摘要： We have studied the structural and electronic properties of a hybrid hexagonal boron nitride with phosphorene nanocomposite using ab initio density functional calculations. It is found that the interaction between the hexagonal boron nitride and phosphorene is dominated by the weak van der Waals interaction, with their own intrinsic electronic properties preserved. Furthermore, the band gap of the nanocomposite is dependent on the interfacial distance. Our results could shed light on the design of new devices based on van der Waals heterostructure.

关键词: density functional theory, hexagonal boron nitride, nanocomposite, phosphorene

Abstract: We have studied the structural and electronic properties of a hybrid hexagonal boron nitride with phosphorene nanocomposite using ab initio density functional calculations. It is found that the interaction between the hexagonal boron nitride and phosphorene is dominated by the weak van der Waals interaction, with their own intrinsic electronic properties preserved. Furthermore, the band gap of the nanocomposite is dependent on the interfacial distance. Our results could shed light on the design of new devices based on van der Waals heterostructure.

Key words: density functional theory, hexagonal boron nitride, nanocomposite, phosphorene

中图分类号:  (Surface states, band structure, electron density of states)

  • 73.20.At
74.78.Fk (Multilayers, superlattices, heterostructures) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Nr (Semiconductor compounds)